============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 10 0.900 -12.359 -14.332 -3.059 -99.200 -91.000 TYR 16 0.840 -3.156 -4.224 -1.855 -99.200 -91.000 TYR 19 0.840 -4.202 5.288 3.663 -99.200 -91.000 HIS 22 0.900 -12.279 8.175 -0.355 -99.200 -91.000 PHE 25 1.000 -4.248 3.114 -6.783 -99.200 -91.000 HIS 34 0.900 -2.835 7.602 -6.053 -99.200 -91.000 HIS 39 0.900 -3.123 11.244 -1.785 -99.200 -91.000 PHE 46 1.000 7.147 9.977 3.978 -99.200 -91.000 HIS 47 0.900 3.568 1.798 5.807 -99.200 -91.000 HIS 50 0.900 10.434 -1.134 -4.310 -99.200 -91.000 HIS 64 0.900 14.183 0.297 2.561 -99.200 -91.000 HIS 69 0.900 13.671 -2.749 -2.018 -99.200 -91.000 TYR 71 0.840 13.851 2.569 -6.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct1A5 GLY 1 HA2 0.00 -0.06 0.22 -0.51 4.01 3.65 2ct1A5 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2ct1A5 SER 2 H 0.00 0.23 0.14 -0.55 8.46 8.29 2ct1A5 SER 2 HA 0.00 0.12 0.63 -0.75 4.49 4.49 2ct1A5 SER 2 HB2 0.00 0.01 -0.11 -0.04 3.95 3.81 2ct1A5 SER 2 HB3 0.00 -0.15 0.02 -0.04 3.93 3.76 2ct1A5 SER 3 H 0.00 0.07 0.14 -0.55 8.46 8.12 2ct1A5 SER 3 HA 0.00 0.20 0.79 -0.75 4.49 4.72 2ct1A5 SER 3 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2ct1A5 SER 3 HB3 0.00 -0.09 0.11 -0.04 3.93 3.91 2ct1A5 GLY 4 H 0.00 -0.05 0.06 -0.55 8.43 7.89 2ct1A5 GLY 4 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 2ct1A5 GLY 4 HA3 0.00 0.21 0.58 -0.51 4.01 4.29 2ct1A5 SER 5 H 0.00 0.15 0.13 -0.55 8.46 8.19 2ct1A5 SER 5 HA 0.00 0.23 0.97 -0.75 4.49 4.94 2ct1A5 SER 5 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 2ct1A5 SER 5 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 2ct1A5 SER 6 H 0.00 0.34 0.17 -0.55 8.46 8.43 2ct1A5 SER 6 HA 0.00 0.09 0.58 -0.75 4.49 4.40 2ct1A5 SER 6 HB2 0.00 -0.09 0.05 -0.04 3.95 3.87 2ct1A5 SER 6 HB3 0.00 0.12 -0.11 -0.04 3.93 3.90 2ct1A5 GLY 7 H 0.01 0.13 0.05 -0.55 8.43 8.07 2ct1A5 GLY 7 HA2 0.01 0.18 0.59 -0.51 4.01 4.27 2ct1A5 GLY 7 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 2ct1A5 ARG 8 H 0.01 0.07 0.07 -0.55 8.46 8.06 2ct1A5 ARG 8 HA 0.01 0.11 0.58 -0.75 4.34 4.29 2ct1A5 ARG 8 HB2 0.01 -0.00 0.07 -0.04 1.90 1.94 2ct1A5 ARG 8 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 2ct1A5 ARG 8 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2ct1A5 ARG 8 HG3 0.01 -0.08 0.05 -0.04 1.67 1.61 2ct1A5 ARG 8 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2ct1A5 ARG 8 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 2ct1A5 THR 9 H 0.03 0.20 0.20 -0.55 8.28 8.16 2ct1A5 THR 9 HA 0.04 0.17 0.85 -0.75 4.39 4.69 2ct1A5 THR 9 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 2ct1A5 THR 9 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.07 2ct1A5 HIS 10 H 0.10 0.20 0.03 -0.55 8.41 8.20 2ct1A5 HIS 10 HA -0.00 0.22 0.97 -0.75 4.63 5.06 2ct1A5 HIS 10 HB2 -0.00 0.02 -0.02 -0.04 3.26 3.21 2ct1A5 HIS 10 HB3 0.00 -0.01 0.15 -0.04 3.20 3.30 2ct1A5 HIS 10 HD2 -0.00 0.03 -0.03 -0.04 6.97 6.91 2ct1A5 HIS 10 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2ct1A5 SER 11 H -0.09 0.24 -0.01 -0.55 8.46 8.06 2ct1A5 SER 11 HA -0.22 0.20 0.94 -0.75 4.49 4.66 2ct1A5 SER 11 HB2 -0.07 0.06 0.07 -0.04 3.95 3.97 2ct1A5 SER 11 HB3 -0.06 -0.01 -0.07 -0.04 3.93 3.75 2ct1A5 GLY 12 H -0.11 0.23 0.16 -0.55 8.43 8.17 2ct1A5 GLY 12 HA2 -0.07 0.16 0.61 -0.51 4.01 4.21 2ct1A5 GLY 12 HA3 -0.09 0.02 0.23 -0.51 4.01 3.66 2ct1A5 GLU 13 H -0.03 0.05 0.09 -0.55 8.60 8.16 2ct1A5 GLU 13 HA -0.02 0.24 0.96 -0.75 4.29 4.72 2ct1A5 GLU 13 HB2 -0.02 0.02 0.01 -0.04 2.09 2.07 2ct1A5 GLU 13 HB3 -0.02 0.04 -0.08 -0.04 1.99 1.89 2ct1A5 GLU 13 HG2 -0.02 -0.10 0.14 -0.04 2.34 2.32 2ct1A5 GLU 13 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.31 2ct1A5 LYS 14 H -0.01 0.06 0.08 -0.55 8.42 8.00 2ct1A5 LYS 14 HA 0.06 0.20 0.73 -0.75 4.32 4.55 2ct1A5 LYS 14 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2ct1A5 LYS 14 HB3 0.07 0.14 -0.10 -0.04 1.79 1.86 2ct1A5 LYS 14 HG2 0.03 -0.14 -0.41 -0.04 1.46 0.89 2ct1A5 LYS 14 HG3 -0.00 0.17 -0.72 -0.04 1.46 0.86 2ct1A5 LYS 14 HD2 -0.06 -0.00 -0.15 -0.04 1.69 1.43 2ct1A5 LYS 14 HD3 -0.12 -0.05 -0.57 -0.04 1.68 0.90 2ct1A5 LYS 14 HE2 -0.08 -0.02 -0.12 -0.04 2.99 2.72 2ct1A5 LYS 14 HE3 -0.04 0.05 -0.13 -0.04 2.99 2.83 2ct1A5 PRO 15 HA -0.07 0.07 0.39 -0.51 4.44 4.33 2ct1A5 PRO 15 HB2 -0.26 0.03 0.07 -0.04 2.28 2.07 2ct1A5 PRO 15 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 2ct1A5 PRO 15 HG2 0.19 0.00 -0.07 -0.04 2.03 2.11 2ct1A5 PRO 15 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 2ct1A5 PRO 15 HD2 0.12 0.12 0.24 -0.04 3.68 4.12 2ct1A5 PRO 15 HD3 0.03 0.11 -0.03 -0.04 3.65 3.72 2ct1A5 TYR 16 H 0.15 0.16 -0.73 -0.55 8.29 7.32 2ct1A5 TYR 16 HA 0.07 0.20 0.85 -0.75 4.56 4.92 2ct1A5 TYR 16 HB2 0.11 0.15 -0.13 -0.04 3.06 3.15 2ct1A5 TYR 16 HB3 0.09 -0.05 -0.07 -0.04 2.98 2.90 2ct1A5 TYR 16 HD2 0.05 -0.00 -0.17 -0.04 7.15 6.98 2ct1A5 TYR 16 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 2ct1A5 GLU 17 H 0.24 0.26 0.11 -0.55 8.60 8.67 2ct1A5 GLU 17 HA 0.22 0.14 0.45 -0.75 4.29 4.35 2ct1A5 GLU 17 HB2 0.08 0.14 -0.27 -0.04 2.09 2.00 2ct1A5 GLU 17 HB3 0.10 0.00 -0.20 -0.04 1.99 1.86 2ct1A5 GLU 17 HG2 0.09 -0.01 -0.41 -0.04 2.34 1.97 2ct1A5 GLU 17 HG3 0.04 0.01 -0.40 -0.04 2.34 1.95 2ct1A5 CYS 18 H 0.17 0.47 -0.04 -0.55 8.50 8.55 2ct1A5 CYS 18 HA -0.17 0.15 0.62 -0.75 4.58 4.42 2ct1A5 CYS 18 HB2 0.25 0.21 0.14 -0.04 2.97 3.53 2ct1A5 CYS 18 HB3 0.10 -0.37 0.26 -0.04 2.97 2.92 2ct1A5 TYR 19 H -0.73 0.25 0.19 -0.55 8.29 7.45 2ct1A5 TYR 19 HA -0.03 0.16 0.47 -0.75 4.56 4.41 2ct1A5 TYR 19 HB2 -0.04 0.05 0.19 -0.04 3.06 3.22 2ct1A5 TYR 19 HB3 -0.00 0.04 0.09 -0.04 2.98 3.07 2ct1A5 TYR 19 HD2 -0.06 0.05 -0.10 -0.04 7.15 7.00 2ct1A5 TYR 19 HE2 -0.09 0.04 0.00 -0.04 6.85 6.76 2ct1A5 ILE 20 H -0.23 -0.21 -0.81 -0.55 8.25 6.45 2ct1A5 ILE 20 HA -0.19 0.30 0.94 -0.75 4.18 4.48 2ct1A5 ILE 20 HB -0.57 -0.15 0.08 -0.04 1.89 1.21 2ct1A5 ILE 20 HG12 -0.14 0.14 -0.04 -0.04 1.49 1.41 2ct1A5 ILE 20 HG13 -0.32 -0.20 -0.22 -0.04 1.21 0.44 2ct1A5 ILE 20 HG23 -0.85 0.03 -0.07 -0.04 0.93 -0.00 2ct1A5 ILE 20 HD13 -0.30 0.01 0.03 -0.04 0.88 0.59 2ct1A5 CYS 21 H -0.09 -0.10 0.08 -0.55 8.50 7.84 2ct1A5 CYS 21 HA -0.07 0.30 0.86 -0.75 4.58 4.91 2ct1A5 CYS 21 HB2 0.13 0.07 0.09 -0.04 2.97 3.22 2ct1A5 CYS 21 HB3 0.25 0.05 -0.01 -0.04 2.97 3.21 2ct1A5 HIS 22 H -0.22 0.03 0.02 -0.55 8.41 7.69 2ct1A5 HIS 22 HA 0.03 0.20 0.30 -0.75 4.63 4.41 2ct1A5 HIS 22 HB2 0.01 0.20 0.29 -0.04 3.26 3.72 2ct1A5 HIS 22 HB3 0.01 -0.05 0.14 -0.04 3.20 3.26 2ct1A5 HIS 22 HD2 0.02 0.10 -0.25 -0.04 6.97 6.80 2ct1A5 HIS 22 HE1 0.03 0.01 -0.12 -0.04 7.75 7.62 2ct1A5 ALA 23 H 0.04 -0.08 -0.06 -0.55 8.40 7.75 2ct1A5 ALA 23 HA -0.15 0.18 0.68 -0.75 4.34 4.29 2ct1A5 ALA 23 HB3 -0.26 0.02 0.05 -0.04 1.41 1.17 2ct1A5 ARG 24 H -0.20 0.22 0.21 -0.55 8.46 8.14 2ct1A5 ARG 24 HA -0.03 0.10 0.56 -0.75 4.34 4.22 2ct1A5 ARG 24 HB2 -0.15 -0.04 0.08 -0.04 1.90 1.75 2ct1A5 ARG 24 HB3 -0.06 0.03 0.11 -0.04 1.80 1.84 2ct1A5 ARG 24 HG2 -0.05 0.04 0.10 -0.04 1.67 1.73 2ct1A5 ARG 24 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 2ct1A5 ARG 24 HD2 -0.00 0.05 0.08 -0.04 3.22 3.30 2ct1A5 ARG 24 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2ct1A5 PHE 25 H 0.12 0.81 0.20 -0.55 8.34 8.92 2ct1A5 PHE 25 HA -0.01 0.13 0.70 -0.75 4.62 4.69 2ct1A5 PHE 25 HB2 0.03 -0.05 -0.17 -0.04 3.15 2.92 2ct1A5 PHE 25 HB3 -0.03 -0.11 -0.01 -0.04 3.06 2.87 2ct1A5 PHE 25 HD2 -0.06 -0.11 -0.13 -0.04 7.28 6.94 2ct1A5 PHE 25 HE2 -0.25 -0.08 -0.02 -0.04 7.38 6.99 2ct1A5 PHE 25 HZ -1.22 -0.03 -0.04 -0.04 7.32 5.99 2ct1A5 THR 26 H 0.14 0.22 0.12 -0.55 8.28 8.21 2ct1A5 THR 26 HA 0.14 0.13 0.81 -0.75 4.39 4.71 2ct1A5 THR 26 HB 0.05 0.12 0.16 -0.04 4.32 4.60 2ct1A5 THR 26 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 2ct1A5 GLN 27 H 0.16 0.06 -0.37 -0.55 8.47 7.77 2ct1A5 GLN 27 HA 0.03 0.23 0.82 -0.75 4.36 4.69 2ct1A5 GLN 27 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 2ct1A5 GLN 27 HB3 -0.02 -0.11 0.05 -0.04 2.02 1.89 2ct1A5 GLN 27 HG2 0.03 0.09 0.06 -0.04 2.40 2.54 2ct1A5 GLN 27 HG3 0.05 0.03 -0.42 -0.04 2.39 2.01 2ct1A5 GLN 27 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2ct1A5 GLN 27 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 2ct1A5 SER 28 H -0.19 0.28 0.07 -0.55 8.46 8.07 2ct1A5 SER 28 HA -1.26 0.06 0.31 -0.75 4.49 2.84 2ct1A5 SER 28 HB2 -0.47 0.07 0.01 -0.04 3.95 3.53 2ct1A5 SER 28 HB3 -0.63 0.05 0.07 -0.04 3.93 3.37 2ct1A5 GLY 29 H -0.14 0.03 -0.27 -0.55 8.43 7.50 2ct1A5 GLY 29 HA2 -0.12 0.26 0.46 -0.51 4.01 4.10 2ct1A5 GLY 29 HA3 -0.07 0.09 0.29 -0.51 4.01 3.81 2ct1A5 THR 30 H -0.10 0.03 -0.16 -0.55 8.28 7.51 2ct1A5 THR 30 HA -0.09 0.10 0.33 -0.75 4.39 3.97 2ct1A5 THR 30 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 2ct1A5 THR 30 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2ct1A5 MET 31 H -0.36 0.45 -0.23 -0.55 8.47 7.78 2ct1A5 MET 31 HA -1.48 0.03 0.32 -0.75 4.52 2.64 2ct1A5 MET 31 HB2 -0.31 0.00 -0.03 -0.04 2.15 1.78 2ct1A5 MET 31 HB3 -0.32 0.10 0.05 -0.04 2.03 1.82 2ct1A5 MET 31 HG2 -0.25 -0.03 -0.24 -0.04 2.63 2.06 2ct1A5 MET 31 HG3 -0.13 0.01 -0.20 -0.04 2.56 2.20 2ct1A5 MET 31 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.00 2ct1A5 LYS 32 H -0.26 0.49 -0.11 -0.55 8.42 7.99 2ct1A5 LYS 32 HA -0.13 -0.03 0.33 -0.75 4.32 3.74 2ct1A5 LYS 32 HB2 -0.13 0.13 0.13 -0.04 1.87 1.97 2ct1A5 LYS 32 HB3 -0.06 0.03 -0.09 -0.04 1.79 1.62 2ct1A5 LYS 32 HG2 -0.04 -0.06 -0.04 -0.04 1.46 1.27 2ct1A5 LYS 32 HG3 -0.15 -0.03 0.10 -0.04 1.46 1.34 2ct1A5 LYS 32 HD2 -0.13 0.08 -0.19 -0.04 1.69 1.41 2ct1A5 LYS 32 HD3 -0.04 0.10 -0.13 -0.04 1.68 1.56 2ct1A5 LYS 32 HE2 0.06 -0.03 -0.12 -0.04 2.99 2.86 2ct1A5 LYS 32 HE3 -0.04 -0.08 -0.07 -0.04 2.99 2.76 2ct1A5 MET 33 H -0.16 0.51 -0.43 -0.55 8.47 7.84 2ct1A5 MET 33 HA -0.07 0.05 0.48 -0.75 4.52 4.22 2ct1A5 MET 33 HB2 -0.09 0.12 0.14 -0.04 2.15 2.28 2ct1A5 MET 33 HB3 -0.05 -0.06 -0.01 -0.04 2.03 1.87 2ct1A5 MET 33 HG2 -0.04 -0.03 0.02 -0.04 2.63 2.53 2ct1A5 MET 33 HG3 -0.09 0.03 0.01 -0.04 2.56 2.47 2ct1A5 MET 33 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.96 2ct1A5 HIS 34 H -0.17 0.52 -0.14 -0.55 8.41 8.08 2ct1A5 HIS 34 HA -0.11 0.05 0.55 -0.75 4.63 4.36 2ct1A5 HIS 34 HB2 -0.26 0.01 0.08 -0.04 3.26 3.05 2ct1A5 HIS 34 HB3 -0.58 0.13 0.25 -0.04 3.20 2.96 2ct1A5 HIS 34 HD2 0.03 -0.03 -0.17 -0.04 6.97 6.75 2ct1A5 HIS 34 HE1 0.07 0.04 -0.01 -0.04 7.75 7.81 2ct1A5 ILE 35 H -0.09 0.65 -0.03 -0.55 8.25 8.22 2ct1A5 ILE 35 HA 0.04 -0.02 0.47 -0.75 4.18 3.91 2ct1A5 ILE 35 HB -0.09 0.16 0.03 -0.04 1.89 1.94 2ct1A5 ILE 35 HG12 -0.10 -0.15 0.02 -0.04 1.49 1.22 2ct1A5 ILE 35 HG13 -0.10 0.21 0.02 -0.04 1.21 1.30 2ct1A5 ILE 35 HG23 -0.09 0.00 -0.01 -0.04 0.93 0.80 2ct1A5 ILE 35 HD13 -0.39 -0.00 -0.05 -0.04 0.88 0.40 2ct1A5 LEU 36 H -0.08 0.29 -0.47 -0.55 8.37 7.56 2ct1A5 LEU 36 HA 0.00 0.19 0.50 -0.75 4.35 4.29 2ct1A5 LEU 36 HB2 0.11 -0.06 0.09 -0.04 1.64 1.74 2ct1A5 LEU 36 HB3 0.01 0.12 0.07 -0.04 1.64 1.80 2ct1A5 LEU 36 HG -0.04 0.21 -0.03 -0.04 1.64 1.74 2ct1A5 LEU 36 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2ct1A5 LEU 36 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.80 2ct1A5 GLN 37 H -0.14 0.07 -0.52 -0.55 8.47 7.32 2ct1A5 GLN 37 HA -0.06 0.14 0.81 -0.75 4.36 4.50 2ct1A5 GLN 37 HB2 -0.13 0.01 0.27 -0.04 2.15 2.26 2ct1A5 GLN 37 HB3 -0.08 -0.07 0.02 -0.04 2.02 1.85 2ct1A5 GLN 37 HG2 -0.03 -0.08 0.02 -0.04 2.40 2.27 2ct1A5 GLN 37 HG3 -0.04 -0.02 -0.05 -0.04 2.39 2.24 2ct1A5 GLN 37 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2ct1A5 GLN 37 HE22 -0.00 -0.06 -0.06 -0.04 7.69 7.53 2ct1A5 LYS 38 H -0.38 0.54 0.11 -0.55 8.42 8.15 2ct1A5 LYS 38 HA -0.24 0.18 0.82 -0.75 4.32 4.32 2ct1A5 LYS 38 HB2 -1.06 0.03 0.11 -0.04 1.87 0.91 2ct1A5 LYS 38 HB3 -0.52 -0.02 0.07 -0.04 1.79 1.27 2ct1A5 LYS 38 HG2 -0.40 -0.02 0.02 -0.04 1.46 1.02 2ct1A5 LYS 38 HG3 -0.51 -0.04 0.04 -0.04 1.46 0.91 2ct1A5 LYS 38 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 2ct1A5 LYS 38 HD3 -0.16 0.05 0.01 -0.04 1.68 1.53 2ct1A5 LYS 38 HE2 -0.08 0.03 -0.11 -0.04 2.99 2.79 2ct1A5 LYS 38 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2ct1A5 HIS 39 H -0.32 0.17 -0.13 -0.55 8.41 7.58 2ct1A5 HIS 39 HA -0.07 0.11 0.88 -0.75 4.63 4.80 2ct1A5 HIS 39 HB2 -0.11 0.22 0.24 -0.04 3.26 3.56 2ct1A5 HIS 39 HB3 -0.07 0.03 0.14 -0.04 3.20 3.26 2ct1A5 HIS 39 HD2 -0.05 0.06 -0.06 -0.04 6.97 6.87 2ct1A5 HIS 39 HE1 0.10 -0.12 -0.05 -0.04 7.75 7.64 2ct1A5 THR 40 H -0.03 0.20 -0.63 -0.55 8.28 7.28 2ct1A5 THR 40 HA 0.06 0.12 0.39 -0.75 4.39 4.21 2ct1A5 THR 40 HB 0.04 0.39 -0.02 -0.04 4.32 4.69 2ct1A5 THR 40 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.07 2ct1A5 GLU 41 H 0.03 0.04 -0.20 -0.55 8.60 7.93 2ct1A5 GLU 41 HA 0.07 0.22 0.79 -0.75 4.29 4.62 2ct1A5 GLU 41 HB2 0.04 0.02 0.07 -0.04 2.09 2.17 2ct1A5 GLU 41 HB3 0.04 -0.01 0.02 -0.04 1.99 1.99 2ct1A5 GLU 41 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2ct1A5 GLU 41 HG3 0.03 0.05 -0.22 -0.04 2.34 2.16 2ct1A5 ASN 42 H 0.04 -0.06 -0.30 -0.55 8.53 7.66 2ct1A5 ASN 42 HA -0.00 0.11 0.50 -0.75 4.76 4.62 2ct1A5 ASN 42 HB2 0.11 -0.06 0.15 -0.04 2.88 3.04 2ct1A5 ASN 42 HB3 -0.03 0.01 0.23 -0.04 2.79 2.96 2ct1A5 ASN 42 HD21 0.08 -0.01 0.04 -0.04 7.03 7.10 2ct1A5 ASN 42 HD22 0.06 0.00 0.02 -0.04 7.74 7.78 2ct1A5 VAL 43 H -0.06 0.45 -1.00 -0.55 8.24 7.09 2ct1A5 VAL 43 HA -0.09 -0.01 0.54 -0.75 4.13 3.82 2ct1A5 VAL 43 HB -0.10 0.07 -0.13 -0.04 2.12 1.92 2ct1A5 VAL 43 HG13 -0.38 -0.04 -0.26 -0.04 0.97 0.25 2ct1A5 VAL 43 HG23 -0.26 -0.10 -0.09 -0.04 0.95 0.46 2ct1A5 ALA 44 H -0.11 0.05 0.12 -0.55 8.40 7.91 2ct1A5 ALA 44 HA -0.04 0.19 0.82 -0.75 4.34 4.55 2ct1A5 ALA 44 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 2ct1A5 LYS 45 H -0.08 -0.02 0.14 -0.55 8.42 7.91 2ct1A5 LYS 45 HA 0.09 0.23 0.74 -0.75 4.32 4.62 2ct1A5 LYS 45 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 2ct1A5 LYS 45 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 2ct1A5 LYS 45 HG2 0.16 0.04 -0.11 -0.04 1.46 1.51 2ct1A5 LYS 45 HG3 0.08 0.05 0.04 -0.04 1.46 1.58 2ct1A5 LYS 45 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2ct1A5 LYS 45 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 2ct1A5 LYS 45 HE2 0.17 -0.01 -0.04 -0.04 2.99 3.07 2ct1A5 LYS 45 HE3 0.28 -0.00 -0.07 -0.04 2.99 3.16 2ct1A5 PHE 46 H 0.29 0.43 0.25 -0.55 8.34 8.76 2ct1A5 PHE 46 HA 0.09 0.16 0.81 -0.75 4.62 4.93 2ct1A5 PHE 46 HB2 0.00 0.20 0.00 -0.04 3.15 3.32 2ct1A5 PHE 46 HB3 0.01 -0.04 -0.10 -0.04 3.06 2.88 2ct1A5 PHE 46 HD2 0.01 0.22 -0.03 -0.04 7.28 7.44 2ct1A5 PHE 46 HE2 0.00 0.06 0.11 -0.04 7.38 7.51 2ct1A5 PHE 46 HZ 0.00 0.06 0.11 -0.04 7.32 7.45 2ct1A5 HIS 47 H 0.23 0.23 0.11 -0.55 8.41 8.45 2ct1A5 HIS 47 HA 0.03 0.22 0.96 -0.75 4.63 5.08 2ct1A5 HIS 47 HB2 0.02 -0.02 0.01 -0.04 3.26 3.23 2ct1A5 HIS 47 HB3 0.01 0.09 -0.09 -0.04 3.20 3.16 2ct1A5 HIS 47 HD2 0.02 -0.06 -0.84 -0.04 6.97 6.04 2ct1A5 HIS 47 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.63 2ct1A5 CYS 48 H -0.01 0.35 0.21 -0.55 8.50 8.49 2ct1A5 CYS 48 HA 0.00 0.09 0.45 -0.75 4.58 4.37 2ct1A5 CYS 48 HB2 0.02 0.07 0.10 -0.04 2.97 3.13 2ct1A5 CYS 48 HB3 0.09 0.20 0.20 -0.04 2.97 3.41 2ct1A5 PRO 49 HA -0.13 0.08 0.32 -0.51 4.44 4.20 2ct1A5 PRO 49 HB2 -0.29 -0.00 0.05 -0.04 2.28 1.99 2ct1A5 PRO 49 HB3 -0.16 0.03 0.00 -0.04 2.02 1.85 2ct1A5 PRO 49 HG2 -0.94 0.02 -0.05 -0.04 2.03 1.02 2ct1A5 PRO 49 HG3 -0.23 0.05 0.01 -0.04 2.03 1.82 2ct1A5 PRO 49 HD2 -0.21 0.02 0.17 -0.04 3.68 3.62 2ct1A5 PRO 49 HD3 -0.11 0.25 0.19 -0.04 3.65 3.95 2ct1A5 HIS 50 H -0.17 -0.06 -0.88 -0.55 8.41 6.76 2ct1A5 HIS 50 HA -0.05 0.18 0.89 -0.75 4.63 4.90 2ct1A5 HIS 50 HB2 -0.28 -0.14 0.08 -0.04 3.26 2.88 2ct1A5 HIS 50 HB3 -0.23 0.03 -0.02 -0.04 3.20 2.94 2ct1A5 HIS 50 HD2 -0.59 0.00 -0.05 -0.04 6.97 6.29 2ct1A5 HIS 50 HE1 0.11 0.01 -0.08 -0.04 7.75 7.74 2ct1A5 CYS 51 H 0.28 0.01 0.03 -0.55 8.50 8.27 2ct1A5 CYS 51 HA 0.13 0.23 0.78 -0.75 4.58 4.96 2ct1A5 CYS 51 HB2 0.14 -0.03 0.07 -0.04 2.97 3.11 2ct1A5 CYS 51 HB3 0.26 0.04 -0.02 -0.04 2.97 3.21 2ct1A5 ASP 52 H 0.08 0.16 0.05 -0.55 8.40 8.14 2ct1A5 ASP 52 HA 0.04 0.18 0.66 -0.75 4.63 4.76 2ct1A5 ASP 52 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 2ct1A5 ASP 52 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 2ct1A5 THR 53 H -0.03 0.38 -0.01 -0.55 8.28 8.07 2ct1A5 THR 53 HA -0.10 0.17 0.93 -0.75 4.39 4.64 2ct1A5 THR 53 HB -0.22 -0.06 -0.00 -0.04 4.32 4.00 2ct1A5 THR 53 HG23 -0.27 0.02 -0.14 -0.04 1.22 0.79 2ct1A5 VAL 54 H -0.15 0.14 0.12 -0.55 8.24 7.80 2ct1A5 VAL 54 HA -0.28 0.25 0.66 -0.75 4.13 4.01 2ct1A5 VAL 54 HB -0.09 -0.03 0.10 -0.04 2.12 2.05 2ct1A5 VAL 54 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 2ct1A5 VAL 54 HG23 -0.23 0.01 -0.02 -0.04 0.95 0.67 2ct1A5 ILE 55 H 0.01 0.80 0.30 -0.55 8.25 8.81 2ct1A5 ILE 55 HA -0.06 0.11 0.91 -0.75 4.18 4.39 2ct1A5 ILE 55 HB 0.06 -0.02 -0.08 -0.04 1.89 1.80 2ct1A5 ILE 55 HG12 -0.12 0.11 -0.44 -0.04 1.49 1.00 2ct1A5 ILE 55 HG13 -0.07 -0.04 -0.18 -0.04 1.21 0.88 2ct1A5 ILE 55 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2ct1A5 ILE 55 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.42 2ct1A5 ALA 56 H -0.02 0.14 0.09 -0.55 8.40 8.06 2ct1A5 ALA 56 HA 0.06 0.06 0.38 -0.75 4.34 4.09 2ct1A5 ALA 56 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 2ct1A5 ARG 57 H -0.10 0.01 0.03 -0.55 8.46 7.85 2ct1A5 ARG 57 HA -0.16 0.43 0.95 -0.75 4.34 4.80 2ct1A5 ARG 57 HB2 -0.15 -0.07 0.16 -0.04 1.90 1.79 2ct1A5 ARG 57 HB3 -0.03 0.13 0.00 -0.04 1.80 1.86 2ct1A5 ARG 57 HG2 -0.16 -0.28 -0.12 -0.04 1.67 1.07 2ct1A5 ARG 57 HG3 -0.09 0.05 -0.03 -0.04 1.67 1.57 2ct1A5 ARG 57 HD2 -0.04 -0.07 0.01 -0.04 3.22 3.09 2ct1A5 ARG 57 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 2ct1A5 LYS 58 H -0.88 0.27 0.16 -0.55 8.42 7.41 2ct1A5 LYS 58 HA -0.91 0.13 0.44 -0.75 4.32 3.23 2ct1A5 LYS 58 HB2 -0.32 0.18 0.13 -0.04 1.87 1.82 2ct1A5 LYS 58 HB3 -0.25 -0.04 0.20 -0.04 1.79 1.66 2ct1A5 LYS 58 HG2 -0.11 -0.03 -0.15 -0.04 1.46 1.13 2ct1A5 LYS 58 HG3 -0.15 -0.07 -0.12 -0.04 1.46 1.08 2ct1A5 LYS 58 HD2 0.07 0.04 0.02 -0.04 1.69 1.78 2ct1A5 LYS 58 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 2ct1A5 LYS 58 HE2 0.17 -0.02 0.05 -0.04 2.99 3.15 2ct1A5 LYS 58 HE3 0.09 0.22 0.08 -0.04 2.99 3.34 2ct1A5 SER 59 H -0.21 0.15 0.01 -0.55 8.46 7.87 2ct1A5 SER 59 HA -0.10 0.09 0.31 -0.75 4.49 4.04 2ct1A5 SER 59 HB2 -0.07 0.06 0.10 -0.04 3.95 4.00 2ct1A5 SER 59 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.78 2ct1A5 ASP 60 H -0.18 0.01 -0.79 -0.55 8.40 6.89 2ct1A5 ASP 60 HA -0.06 0.08 0.46 -0.75 4.63 4.35 2ct1A5 ASP 60 HB2 -0.13 0.02 0.05 -0.04 2.71 2.60 2ct1A5 ASP 60 HB3 -0.07 0.02 -0.05 -0.04 2.70 2.56 2ct1A5 LEU 61 H -0.21 0.38 -0.07 -0.55 8.37 7.93 2ct1A5 LEU 61 HA -0.04 -0.02 0.30 -0.75 4.35 3.83 2ct1A5 LEU 61 HB2 -0.17 0.02 0.12 -0.04 1.64 1.56 2ct1A5 LEU 61 HB3 -0.14 0.11 0.19 -0.04 1.64 1.75 2ct1A5 LEU 61 HG -0.06 -0.06 -0.28 -0.04 1.64 1.20 2ct1A5 LEU 61 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 2ct1A5 LEU 61 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 2ct1A5 GLY 62 H -0.10 0.32 -0.20 -0.55 8.43 7.91 2ct1A5 GLY 62 HA2 -0.14 0.02 0.29 -0.51 4.01 3.67 2ct1A5 GLY 62 HA3 -0.07 0.10 0.25 -0.51 4.01 3.77 2ct1A5 VAL 63 H -0.03 0.26 -0.21 -0.55 8.24 7.70 2ct1A5 VAL 63 HA -0.01 0.01 0.36 -0.75 4.13 3.74 2ct1A5 VAL 63 HB 0.00 0.18 0.15 -0.04 2.12 2.41 2ct1A5 VAL 63 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 2ct1A5 VAL 63 HG23 -0.02 0.00 0.10 -0.04 0.95 0.99 2ct1A5 HIS 64 H 0.08 0.51 -0.25 -0.55 8.41 8.21 2ct1A5 HIS 64 HA -0.01 -0.02 0.55 -0.75 4.63 4.40 2ct1A5 HIS 64 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 2ct1A5 HIS 64 HB3 -0.02 0.21 0.16 -0.04 3.20 3.51 2ct1A5 HIS 64 HD2 0.09 0.01 -0.16 -0.04 6.97 6.85 2ct1A5 HIS 64 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2ct1A5 LEU 65 H -0.01 0.57 -0.00 -0.55 8.37 8.38 2ct1A5 LEU 65 HA 0.03 -0.06 0.35 -0.75 4.35 3.92 2ct1A5 LEU 65 HB2 -0.31 0.08 0.08 -0.04 1.64 1.44 2ct1A5 LEU 65 HB3 -1.03 -0.01 -0.11 -0.04 1.64 0.45 2ct1A5 LEU 65 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 2ct1A5 LEU 65 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.42 2ct1A5 LEU 65 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 2ct1A5 ARG 66 H -0.04 0.49 -0.33 -0.55 8.46 8.02 2ct1A5 ARG 66 HA 0.11 0.03 0.57 -0.75 4.34 4.29 2ct1A5 ARG 66 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 2ct1A5 ARG 66 HB3 0.03 -0.02 0.04 -0.04 1.80 1.80 2ct1A5 ARG 66 HG2 0.09 0.10 -0.02 -0.04 1.67 1.80 2ct1A5 ARG 66 HG3 -0.02 -0.00 -0.15 -0.04 1.67 1.46 2ct1A5 ARG 66 HD2 -0.00 -0.04 -0.20 -0.04 3.22 2.93 2ct1A5 ARG 66 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 2ct1A5 LYS 67 H -0.04 0.39 -0.02 -0.55 8.42 8.20 2ct1A5 LYS 67 HA -0.03 0.03 0.53 -0.75 4.32 4.10 2ct1A5 LYS 67 HB2 -0.03 0.00 0.33 -0.04 1.87 2.13 2ct1A5 LYS 67 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 2ct1A5 LYS 67 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2ct1A5 LYS 67 HG3 -0.00 0.12 0.12 -0.04 1.46 1.66 2ct1A5 LYS 67 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 2ct1A5 LYS 67 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2ct1A5 LYS 67 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2ct1A5 LYS 67 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2ct1A5 GLN 68 H -0.21 0.20 0.18 -0.55 8.47 8.09 2ct1A5 GLN 68 HA -0.19 -0.00 0.42 -0.75 4.36 3.84 2ct1A5 GLN 68 HB2 -0.80 0.16 0.17 -0.04 2.15 1.64 2ct1A5 GLN 68 HB3 -0.57 -0.07 -0.02 -0.04 2.02 1.32 2ct1A5 GLN 68 HG2 -0.05 -0.02 0.10 -0.04 2.40 2.39 2ct1A5 GLN 68 HG3 0.07 -0.07 0.02 -0.04 2.39 2.38 2ct1A5 GLN 68 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 2ct1A5 GLN 68 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 2ct1A5 HIS 69 H -0.16 0.20 -0.28 -0.55 8.41 7.62 2ct1A5 HIS 69 HA -0.05 0.11 0.79 -0.75 4.63 4.72 2ct1A5 HIS 69 HB2 0.07 0.21 0.07 -0.04 3.26 3.58 2ct1A5 HIS 69 HB3 -0.06 -0.13 0.15 -0.04 3.20 3.13 2ct1A5 HIS 69 HD2 -0.13 0.04 -0.03 -0.04 6.97 6.80 2ct1A5 HIS 69 HE1 0.22 -0.14 -0.05 -0.04 7.75 7.74 2ct1A5 SER 70 H 0.12 0.03 0.14 -0.55 8.46 8.20 2ct1A5 SER 70 HA 0.08 0.28 0.96 -0.75 4.49 5.06 2ct1A5 SER 70 HB2 0.00 0.04 -0.01 -0.04 3.95 3.95 2ct1A5 SER 70 HB3 -0.04 -0.07 0.12 -0.04 3.93 3.91 2ct1A5 TYR 71 H 0.14 0.28 0.13 -0.55 8.29 8.28 2ct1A5 TYR 71 HA 0.01 0.07 0.67 -0.75 4.56 4.55 2ct1A5 TYR 71 HB2 0.02 0.04 -0.32 -0.04 3.06 2.76 2ct1A5 TYR 71 HB3 0.02 -0.06 -0.15 -0.04 2.98 2.75 2ct1A5 TYR 71 HD2 0.03 0.05 -0.40 -0.04 7.15 6.79 2ct1A5 TYR 71 HE2 0.06 -0.06 -0.04 -0.04 6.85 6.78 2ct1A5 SER 72 H -0.02 0.26 0.13 -0.55 8.46 8.29 2ct1A5 SER 72 HA 0.05 0.11 0.67 -0.75 4.49 4.57 2ct1A5 SER 72 HB2 0.01 0.03 0.09 -0.04 3.95 4.03 2ct1A5 SER 72 HB3 0.02 0.07 -0.18 -0.04 3.93 3.80 2ct1A5 GLY 73 H 0.02 0.11 0.12 -0.55 8.43 8.14 2ct1A5 GLY 73 HA2 0.01 0.18 0.68 -0.51 4.01 4.37 2ct1A5 GLY 73 HA3 0.02 0.03 0.27 -0.51 4.01 3.81 2ct1A5 PRO 74 HA -0.00 0.07 0.39 -0.51 4.44 4.39 2ct1A5 PRO 74 HB2 -0.00 0.01 0.13 -0.04 2.28 2.38 2ct1A5 PRO 74 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2ct1A5 PRO 74 HG2 0.00 0.02 0.15 -0.04 2.03 2.17 2ct1A5 PRO 74 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2ct1A5 PRO 74 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2ct1A5 PRO 74 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 2ct1A5 SER 75 H -0.00 0.31 0.18 -0.55 8.46 8.41 2ct1A5 SER 75 HA 0.00 0.17 0.87 -0.75 4.49 4.77 2ct1A5 SER 75 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 2ct1A5 SER 75 HB3 0.00 -0.01 0.12 -0.04 3.93 4.01 2ct1A5 SER 76 H -0.00 0.26 -0.18 -0.55 8.46 7.99 2ct1A5 SER 76 HA -0.00 0.21 0.92 -0.75 4.49 4.86 2ct1A5 SER 76 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.80 2ct1A5 SER 76 HB3 -0.00 0.01 0.17 -0.04 3.93 4.06 2ct1A5 GLY 77 H -0.00 0.31 -0.13 -0.55 8.43 8.06 2ct1A5 GLY 77 HA2 -0.00 0.05 0.13 -0.51 4.01 3.68 2ct1A5 GLY 77 HA3 -0.00 0.25 0.69 -0.51 4.01 4.45